(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C24H23NO5 — CID 8524471

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)cc(=O)oc2c1
InChIInChI=1S/C24H23NO5/c1-3-16-6-9-20-18(12-23(27)30-21(20)10-16)14-29-24(28)17-11-22(26)25(13-17)19-7-4-15(2)5-8-19/h4-10,12,17H,3,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeySIAGTYIIAHPNCW-QGZVFWFLSA-N
MW405.45 g/mol
LogP3.76
Rot. Bonds5

About (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8524471) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8524471
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc2c(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)cc(=O)oc2c1
InChIInChI=1S/C24H23NO5/c1-3-16-6-9-20-18(12-23(27)30-21(20)10-16)14-29-24(28)17-11-22(26)25(13-17)19-7-4-15(2)5-8-19/h4-10,12,17H,3,11,13-14H2,1-2H3/t17-/m1/s1
InChIKeySIAGTYIIAHPNCW-QGZVFWFLSA-N
XLogP3.76
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-acetamido-2-oxochromen-4-yl)methyl 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55327051
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 25445738
(2-chlorophenyl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952072
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(3-fluoro-4-methoxyphenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55325705
(3-chlorophenyl)methyl (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 952069
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(7-ethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 9139517
[2-(4-ethylanilino)-2-oxoethyl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 15998965
(4-methylphenyl)methyl (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466348
(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
[2-(2,4-dimethylphenyl)-2-oxoethyl] 1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 16543775

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8524471) is (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc2c(COC(=O)[C@@H]3CC(=O)N(c4ccc(C)cc4)C3)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SIAGTYIIAHPNCW-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H23NO5/c1-3-16-6-9-20-18(12-23(27)30-21(20)10-16)14-29-24(28)17-11-22(26)25(13-17)19-7-4-15(2)5-8-19/h4-10,12,17H,3,11,13-14H2,1-2H3/t17-/m1/s1.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8524471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).